FMO DATABASE

FMODB ID: 7GLYK

Calculation Name: 3RIU-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RIU

Chain ID: C

ChEMBL ID:

UniProt ID: Q9VF77

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2476773.136865
FMO2-HF: Nuclear repulsion	2389606.020941
FMO2-HF: Total energy	-87167.115924
FMO2-MP2: Total energy	-87417.949642

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:31:VAL)

Summations of interaction energy for fragment #1(C:31:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.859	-1.442	3.852	-1.874	-4.394	0.007

Interaction energy analysis for fragmet #1(C:31:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	33	GLN	0	0.051	0.032	2.103	-2.285	-0.325	3.815	-1.990	-3.784	0.007
4	C	34	PHE	0	0.050	0.008	3.430	-1.342	-0.885	0.037	0.116	-0.610	0.000
5	C	35	ARG	1	0.941	0.984	5.900	-0.135	-0.135	0.000	0.000	0.000	0.000
6	C	36	ILE	0	0.003	-0.006	7.309	-0.108	-0.108	0.000	0.000	0.000	0.000
7	C	37	TYR	0	0.060	0.036	6.488	0.096	0.096	0.000	0.000	0.000	0.000
8	C	38	SER	0	0.026	0.010	9.437	-0.147	-0.147	0.000	0.000	0.000	0.000
9	C	39	ASN	0	0.003	-0.010	11.322	-0.080	-0.080	0.000	0.000	0.000	0.000
10	C	40	GLU	-1	-0.926	-0.953	12.186	0.569	0.569	0.000	0.000	0.000	0.000
11	C	41	LEU	0	-0.043	-0.025	12.482	-0.034	-0.034	0.000	0.000	0.000	0.000
12	C	42	ILE	0	0.027	0.031	14.453	-0.040	-0.040	0.000	0.000	0.000	0.000
13	C	43	MET	0	-0.025	-0.014	17.220	-0.018	-0.018	0.000	0.000	0.000	0.000
14	C	44	LYS	1	0.876	0.924	18.110	-0.241	-0.241	0.000	0.000	0.000	0.000
15	C	45	HIS	0	-0.009	-0.010	16.466	-0.027	-0.027	0.000	0.000	0.000	0.000
16	C	46	ASP	-1	-0.814	-0.888	21.249	0.042	0.042	0.000	0.000	0.000	0.000
17	C	47	ARG	1	0.836	0.907	23.423	-0.124	-0.124	0.000	0.000	0.000	0.000
18	C	48	HIS	0	0.034	0.015	24.465	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	49	GLU	-1	-0.813	-0.881	25.540	0.024	0.024	0.000	0.000	0.000	0.000
20	C	50	ARG	1	0.836	0.896	25.045	-0.075	-0.075	0.000	0.000	0.000	0.000
21	C	51	ILE	0	0.027	0.016	28.535	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	52	VAL	0	0.009	0.007	29.577	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	53	LYS	1	0.804	0.910	31.644	-0.031	-0.031	0.000	0.000	0.000	0.000
24	C	54	LEU	0	0.007	0.005	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	55	SER	0	-0.007	-0.005	34.666	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	56	ARG	1	0.837	0.892	30.920	-0.029	-0.029	0.000	0.000	0.000	0.000
27	C	57	ASP	-1	-0.875	-0.954	37.671	0.024	0.024	0.000	0.000	0.000	0.000
28	C	58	ILE	0	0.012	0.013	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	59	THR	0	-0.003	-0.012	39.744	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	60	ILE	0	-0.043	-0.024	40.812	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	61	GLU	-1	-0.889	-0.936	43.417	0.022	0.022	0.000	0.000	0.000	0.000
32	C	62	SER	0	0.048	0.021	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	63	LYS	1	0.853	0.927	44.047	-0.024	-0.024	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.911	0.942	46.360	-0.016	-0.016	0.000	0.000	0.000	0.000
35	C	65	ILE	0	-0.027	-0.004	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	66	ILE	0	0.044	0.032	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	67	PHE	0	-0.023	-0.019	50.775	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	68	LEU	0	-0.078	-0.017	53.652	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	69	LEU	0	-0.042	-0.015	54.240	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	70	HIS	0	-0.016	-0.020	53.102	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	71	SER	0	-0.109	-0.049	58.063	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	72	ILE	0	-0.004	-0.001	60.987	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	73	ASP	-1	-0.767	-0.858	61.951	0.011	0.011	0.000	0.000	0.000	0.000
44	C	74	SER	0	-0.103	-0.081	65.188	0.001	0.001	0.000	0.000	0.000	0.000
45	C	75	ARG	1	0.773	0.871	68.294	-0.009	-0.009	0.000	0.000	0.000	0.000
46	C	76	LYS	1	0.966	0.990	70.220	-0.009	-0.009	0.000	0.000	0.000	0.000
47	C	77	GLN	0	-0.048	-0.053	69.748	0.000	0.000	0.000	0.000	0.000	0.000
48	C	78	ASN	0	-0.054	0.000	65.239	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	79	LYS	1	0.982	0.981	67.103	-0.010	-0.010	0.000	0.000	0.000	0.000
50	C	80	GLU	-1	-0.843	-0.920	64.297	0.014	0.014	0.000	0.000	0.000	0.000
51	C	81	LYS	1	0.883	0.927	59.487	-0.014	-0.014	0.000	0.000	0.000	0.000
52	C	82	VAL	0	-0.022	-0.027	59.164	0.001	0.001	0.000	0.000	0.000	0.000
53	C	83	LEU	0	0.095	0.051	58.230	0.001	0.001	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.823	-0.906	58.200	0.020	0.020	0.000	0.000	0.000	0.000
55	C	85	GLU	-1	-0.859	-0.929	55.719	0.017	0.017	0.000	0.000	0.000	0.000
56	C	86	ALA	0	0.025	0.018	54.617	0.001	0.001	0.000	0.000	0.000	0.000
57	C	87	ARG	1	0.919	0.945	53.437	-0.021	-0.021	0.000	0.000	0.000	0.000
58	C	88	GLN	0	-0.026	-0.003	53.212	0.001	0.001	0.000	0.000	0.000	0.000
59	C	89	ARG	1	0.908	0.961	50.358	-0.017	-0.017	0.000	0.000	0.000	0.000
60	C	90	LEU	0	0.034	0.015	48.595	0.001	0.001	0.000	0.000	0.000	0.000
61	C	91	ASN	0	-0.017	-0.032	48.304	0.003	0.003	0.000	0.000	0.000	0.000
62	C	92	LYS	1	0.842	0.926	46.615	-0.021	-0.021	0.000	0.000	0.000	0.000
63	C	93	LEU	0	-0.043	-0.017	43.527	0.001	0.001	0.000	0.000	0.000	0.000
64	C	94	ILE	0	0.051	0.033	43.834	0.002	0.002	0.000	0.000	0.000	0.000
65	C	95	ALA	0	0.023	0.005	43.353	0.002	0.002	0.000	0.000	0.000	0.000
66	C	96	VAL	0	-0.059	-0.044	39.871	0.002	0.002	0.000	0.000	0.000	0.000
67	C	97	ASN	0	0.047	0.014	39.319	0.005	0.005	0.000	0.000	0.000	0.000
68	C	98	PHE	0	0.028	0.015	38.519	0.003	0.003	0.000	0.000	0.000	0.000
69	C	99	ARG	1	0.891	0.943	37.017	-0.030	-0.030	0.000	0.000	0.000	0.000
70	C	100	ALA	0	-0.054	-0.035	34.663	0.003	0.003	0.000	0.000	0.000	0.000
71	C	101	VAL	0	0.056	0.037	34.031	0.004	0.004	0.000	0.000	0.000	0.000
72	C	102	ALA	0	-0.022	-0.005	33.631	0.005	0.005	0.000	0.000	0.000	0.000
73	C	103	LEU	0	-0.110	-0.043	28.648	0.004	0.004	0.000	0.000	0.000	0.000
74	C	104	GLU	-1	-0.825	-0.904	28.784	0.113	0.113	0.000	0.000	0.000	0.000
75	C	105	LEU	0	0.000	-0.006	26.676	0.001	0.001	0.000	0.000	0.000	0.000
76	C	106	ARG	1	0.780	0.851	21.631	-0.201	-0.201	0.000	0.000	0.000	0.000
77	C	107	ASP	-1	-0.833	-0.878	25.472	0.170	0.170	0.000	0.000	0.000	0.000
78	C	108	GLN	0	-0.010	-0.026	28.549	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	109	ASP	-1	-0.789	-0.880	31.464	0.088	0.088	0.000	0.000	0.000	0.000
80	C	110	VAL	0	0.000	0.023	26.393	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	111	TYR	0	0.064	0.001	28.770	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	112	GLN	0	-0.021	0.006	22.214	0.006	0.006	0.000	0.000	0.000	0.000
83	C	113	PHE	0	0.057	0.008	23.302	0.004	0.004	0.000	0.000	0.000	0.000
84	C	114	ARG	1	0.854	0.930	28.047	-0.098	-0.098	0.000	0.000	0.000	0.000
85	C	115	SER	0	-0.009	0.007	27.686	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	116	SER	0	0.053	0.012	30.033	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	117	TYR	0	-0.026	0.029	32.274	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	118	SER	0	0.045	-0.004	34.177	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.038	0.019	36.721	0.000	0.000	0.000	0.000	0.000	0.000
90	C	120	GLY	0	0.037	0.041	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	121	LEU	0	-0.011	-0.006	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	122	GLN	0	-0.050	-0.028	39.446	0.001	0.001	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.761	-0.877	42.178	0.025	0.025	0.000	0.000	0.000	0.000
94	C	124	PHE	0	-0.025	0.003	43.394	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	125	ILE	0	0.011	0.023	42.740	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	126	GLU	-1	-0.847	-0.893	46.447	0.024	0.024	0.000	0.000	0.000	0.000
97	C	127	ALA	0	0.022	-0.007	48.192	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	128	TYR	0	-0.030	-0.014	48.662	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	129	THR	0	-0.004	-0.028	49.713	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	130	TYR	0	-0.009	-0.015	52.246	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	131	MET	0	-0.060	-0.028	53.770	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	132	GLU	-1	-0.753	-0.887	53.782	0.030	0.030	0.000	0.000	0.000	0.000
103	C	133	TYR	0	0.008	0.000	56.365	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	134	LEU	0	-0.020	-0.009	57.883	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	135	CYS	0	-0.108	-0.047	59.114	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	136	HIS	0	-0.078	-0.019	60.887	0.000	0.000	0.000	0.000	0.000	0.000
107	C	137	GLU	-1	-0.876	-0.924	63.225	0.018	0.018	0.000	0.000	0.000	0.000
108	C	145	THR	0	-0.024	-0.027	61.508	0.000	0.000	0.000	0.000	0.000	0.000
109	C	146	LYS	1	0.778	0.879	54.893	-0.032	-0.032	0.000	0.000	0.000	0.000
110	C	147	SER	0	-0.014	-0.002	56.911	0.000	0.000	0.000	0.000	0.000	0.000
111	C	148	VAL	0	0.095	-0.003	54.509	0.000	0.000	0.000	0.000	0.000	0.000
112	C	149	SER	0	-0.082	-0.029	50.739	0.001	0.001	0.000	0.000	0.000	0.000
113	C	150	ASP	-1	-0.830	-0.882	50.454	0.035	0.035	0.000	0.000	0.000	0.000
114	C	151	TRP	0	0.026	-0.007	43.864	0.001	0.001	0.000	0.000	0.000	0.000
115	C	152	GLN	0	-0.029	0.002	45.558	0.002	0.002	0.000	0.000	0.000	0.000
116	C	153	ALA	0	0.041	0.011	47.048	0.001	0.001	0.000	0.000	0.000	0.000
117	C	154	ILE	0	-0.027	-0.007	44.951	0.000	0.000	0.000	0.000	0.000	0.000
118	C	155	GLN	0	0.070	0.033	41.696	0.003	0.003	0.000	0.000	0.000	0.000
119	C	156	ALA	0	-0.044	-0.024	43.874	0.002	0.002	0.000	0.000	0.000	0.000
120	C	157	VAL	0	-0.022	-0.010	46.635	0.000	0.000	0.000	0.000	0.000	0.000
121	C	158	MET	0	-0.071	-0.027	41.591	0.000	0.000	0.000	0.000	0.000	0.000
122	C	159	GLN	0	-0.041	-0.029	40.738	0.004	0.004	0.000	0.000	0.000	0.000
123	C	160	TYR	0	-0.026	-0.006	42.844	0.000	0.000	0.000	0.000	0.000	0.000
124	C	161	VAL	0	-0.086	-0.018	38.803	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	162	GLU	-1	-0.946	-0.955	39.761	0.056	0.056	0.000	0.000	0.000	0.000
126	C	191	PHE	0	-0.032	-0.011	37.004	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	192	PHE	0	-0.024	-0.026	35.786	0.005	0.005	0.000	0.000	0.000	0.000
128	C	193	VAL	0	0.005	0.009	35.629	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	194	ASP	-1	-0.753	-0.877	37.974	0.052	0.052	0.000	0.000	0.000	0.000
130	C	195	PRO	0	-0.015	-0.010	37.841	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	196	THR	0	0.009	-0.001	38.781	-0.004	-0.004	0.000	0.000	0.000	0.000
132	C	197	GLU	-1	-0.871	-0.960	36.822	0.062	0.062	0.000	0.000	0.000	0.000
133	C	198	TYR	0	0.014	-0.013	40.955	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	199	ILE	0	-0.006	0.005	44.177	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	200	LEU	0	-0.059	0.001	40.751	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	201	GLY	0	0.092	0.032	44.328	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	202	LEU	0	0.048	0.015	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	203	SER	0	-0.057	-0.014	47.470	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	204	ASP	-1	-0.836	-0.881	45.085	0.031	0.031	0.000	0.000	0.000	0.000
140	C	205	LEU	0	0.031	0.045	48.539	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	206	THR	0	-0.061	-0.055	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	207	GLY	0	-0.026	-0.018	51.797	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	208	GLU	-1	-0.731	-0.885	51.896	0.019	0.019	0.000	0.000	0.000	0.000
144	C	209	LEU	0	0.005	0.020	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	210	MET	0	-0.059	-0.033	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	211	ARG	1	0.769	0.870	50.050	-0.022	-0.022	0.000	0.000	0.000	0.000
147	C	212	ARG	1	0.908	0.948	57.343	-0.018	-0.018	0.000	0.000	0.000	0.000
148	C	213	CYS	0	-0.062	-0.028	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	214	ILE	0	-0.101	-0.044	58.799	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	215	ASN	0	-0.015	-0.006	59.010	0.000	0.000	0.000	0.000	0.000	0.000
151	C	216	SER	0	0.020	0.020	62.639	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	217	LEU	0	-0.025	0.003	66.083	0.000	0.000	0.000	0.000	0.000	0.000
153	C	218	GLY	0	0.017	-0.002	67.667	0.000	0.000	0.000	0.000	0.000	0.000
154	C	219	SER	0	-0.027	-0.038	67.735	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	220	GLY	0	-0.030	-0.015	70.185	0.000	0.000	0.000	0.000	0.000	0.000
156	C	221	ASP	-1	-0.777	-0.852	71.740	0.010	0.010	0.000	0.000	0.000	0.000
157	C	222	THR	0	-0.011	-0.035	68.697	0.001	0.001	0.000	0.000	0.000	0.000
158	C	223	ASP	-1	-0.943	-0.946	70.682	0.012	0.012	0.000	0.000	0.000	0.000
159	C	224	THR	0	0.023	0.029	66.896	0.000	0.000	0.000	0.000	0.000	0.000
160	C	225	CYS	0	0.024	0.014	65.345	0.001	0.001	0.000	0.000	0.000	0.000
161	C	226	LEU	0	0.067	0.005	65.306	0.001	0.001	0.000	0.000	0.000	0.000
162	C	227	ASP	-1	-0.782	-0.895	64.559	0.017	0.017	0.000	0.000	0.000	0.000
163	C	228	THR	0	-0.019	-0.006	60.318	0.001	0.001	0.000	0.000	0.000	0.000
164	C	229	CYS	0	-0.094	-0.037	61.448	0.000	0.000	0.000	0.000	0.000	0.000
165	C	230	LYS	1	0.886	0.938	62.781	-0.018	-0.018	0.000	0.000	0.000	0.000
166	C	231	ALA	0	0.034	0.031	59.574	0.001	0.001	0.000	0.000	0.000	0.000
167	C	232	LEU	0	0.003	-0.015	56.949	0.001	0.001	0.000	0.000	0.000	0.000
168	C	233	GLN	0	-0.034	-0.022	58.513	0.001	0.001	0.000	0.000	0.000	0.000
169	C	234	HIS	0	-0.021	0.002	59.933	0.000	0.000	0.000	0.000	0.000	0.000
170	C	235	PHE	0	0.075	0.036	53.309	0.001	0.001	0.000	0.000	0.000	0.000
171	C	236	TYR	0	0.035	0.013	54.387	0.001	0.001	0.000	0.000	0.000	0.000
172	C	237	SER	0	-0.028	-0.023	55.645	0.001	0.001	0.000	0.000	0.000	0.000
173	C	238	GLY	0	-0.016	-0.006	55.173	0.001	0.001	0.000	0.000	0.000	0.000
174	C	239	TYR	0	-0.077	-0.089	48.314	0.001	0.001	0.000	0.000	0.000	0.000
175	C	240	ILE	0	-0.111	-0.054	51.385	0.001	0.001	0.000	0.000	0.000	0.000
176	C	241	SER	0	-0.019	0.007	53.594	0.001	0.001	0.000	0.000	0.000	0.000
177	C	242	LEU	0	0.010	0.016	47.701	0.001	0.001	0.000	0.000	0.000	0.000
178	C	243	ASN	0	0.010	-0.006	44.932	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	244	CYS	0	-0.004	-0.001	45.613	0.001	0.001	0.000	0.000	0.000	0.000
180	C	245	GLN	0	0.007	-0.008	44.242	0.001	0.001	0.000	0.000	0.000	0.000
181	C	246	ARG	1	0.844	0.935	41.867	-0.036	-0.036	0.000	0.000	0.000	0.000
182	C	247	ALA	0	0.096	0.074	37.536	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	248	ARG	1	0.877	0.900	38.800	-0.040	-0.040	0.000	0.000	0.000	0.000
184	C	249	GLU	-1	-0.832	-0.902	39.219	0.052	0.052	0.000	0.000	0.000	0.000
185	C	250	LEU	0	0.138	0.064	41.168	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	251	TRP	0	0.036	0.032	44.328	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	252	ARG	1	0.897	0.952	38.708	-0.041	-0.041	0.000	0.000	0.000	0.000
188	C	253	LYS	1	0.855	0.906	44.018	-0.035	-0.035	0.000	0.000	0.000	0.000
189	C	254	ILE	0	0.050	0.021	47.193	-0.002	-0.002	0.000	0.000	0.000	0.000
190	C	255	THR	0	-0.036	-0.031	48.929	-0.002	-0.002	0.000	0.000	0.000	0.000
191	C	256	THR	0	-0.004	-0.002	48.925	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	257	MET	0	0.012	0.038	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	258	LYS	1	0.958	0.997	53.108	-0.022	-0.022	0.000	0.000	0.000	0.000
194	C	259	GLN	0	0.015	-0.005	54.807	0.000	0.000	0.000	0.000	0.000	0.000
195	C	260	SER	0	-0.099	-0.065	55.048	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	261	VAL	0	0.048	0.015	56.962	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	262	LEU	0	0.025	0.014	59.262	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	263	LYS	1	0.896	0.959	55.289	-0.017	-0.017	0.000	0.000	0.000	0.000
199	C	264	ALA	0	0.065	0.025	60.938	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	265	GLU	-1	-0.852	-0.919	62.749	0.017	0.017	0.000	0.000	0.000	0.000
201	C	266	ASN	0	-0.042	-0.022	64.640	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	267	VAL	0	0.039	0.015	64.337	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	269	TYR	0	-0.063	-0.015	68.795	0.000	0.000	0.000	0.000	0.000	0.000
204	C	270	ASN	0	-0.032	-0.029	68.978	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	271	VAL	0	-0.030	-0.003	70.470	0.000	0.000	0.000	0.000	0.000	0.000
206	C	272	LYS	1	0.936	0.986	73.021	-0.012	-0.012	0.000	0.000	0.000	0.000
207	C	273	VAL	0	-0.011	-0.002	75.724	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:31:VAL)